3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one

C15H13N3OS — CID 99838149

IUPAC3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one
SMILESC/C(=C/c1ccc2c(c1)sc(=O)n2C)c1cnccn1
InChIInChI=1S/C15H13N3OS/c1-10(12-9-16-5-6-17-12)7-11-3-4-13-14(8-11)20-15(19)18(13)2/h3-9H,1-2H3/b10-7-
InChIKeyAQTXVSUMXWXKLC-YFHOEESVSA-N
MW283.36 g/mol
LogP2.95
Rot. Bonds2

About 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one

3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one (PubChem CID 99838149) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one
PubChem CID99838149
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one
SMILESC/C(=C/c1ccc2c(c1)sc(=O)n2C)c1cnccn1
InChIInChI=1S/C15H13N3OS/c1-10(12-9-16-5-6-17-12)7-11-3-4-13-14(8-11)20-15(19)18(13)2/h3-9H,1-2H3/b10-7-
InChIKeyAQTXVSUMXWXKLC-YFHOEESVSA-N
XLogP2.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one (CID 99838149) is 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one is C/C(=C/c1ccc2c(c1)sc(=O)n2C)c1cnccn1.
What is the InChIKey of 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one?
The InChIKey is AQTXVSUMXWXKLC-YFHOEESVSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10(12-9-16-5-6-17-12)7-11-3-4-13-14(8-11)20-15(19)18(13)2/h3-9H,1-2H3/b10-7-.
What are the key properties of 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one?
3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one has a molecular weight of 283.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(Z)-2-pyrazin-2-ylprop-1-enyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 99838149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).